GENERAL INFO

Title: 000117775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -655.777831780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7671 1.6706 0.5918 2.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8719 -88.0962 -92.8953 10.8373 -0.0767 -0.4188

JOB |

Energies

Energy Value Units
SCF Done: -655.777811763 Eh
Zero-point correction 0.278810 Eh
Thermal correction to Energy 0.295146 Eh
Thermal correction to Enthalpy 0.296091 Eh
Thermal correction to Gibbs Free Energy 0.232598 Eh
Sum of electronic and zero-point Energies -655.499002 Eh
Sum of electronic and thermal Energies -655.482665 Eh
Sum of electronic and thermal Enthalpies -655.481721 Eh
Sum of electronic and thermal Free Energies -655.545214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7545 -1.7076 0.5195 2.5028

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1194 -88.4792 -92.8323 11.0746 0.4653 0.5595

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